Comments (5)
Thank you very much for your indication.
I am a beginner at VASP and vise.
In the case of ISPIN=2 for collinear spin-polarized calculations (conventional ferromagnetism, etc.), what NBANDS values are appropriate to evaluate band structures and electronic DOS?
To my knowlege, the initial magnetic moments need to be considered, but I have no idea on what NBANDS values are enough large to evaluate them.
from vise.
Thank you for your comment.
Typically, the number of bands required for spin-polarized calculations is not significantly different from that needed for non-spin-polarized calculations.
However, it may be beneficial to increase the number of bands based on the spin magnetization. For instance, if the spin magnetization value is m=16 mu_B in the calculated cell, then increasing the number of bands by 16 would be more optimal.
from vise.
Thank you for your reply.
If antiferromagnetic rhombohedral NiO is treated (to my knowlege, the symmetry of cells with antiferromagnetism is not considered in vise, so the primitive unit cell of antiferromagnetic NiO needs to be created by other tools or by modifying its POSCAR file manually),
is there a need to increase the number of bands for band-structure calculations and DOS calculations?
I think that there is no need to do it because of its initial spin magnetization with net zero.
from vise.
Yes, you're right. So, please try to use the initial vise setting fist.
from vise.
Thank you very much for your reply.
At first, I will check whether the band-structure plots and the DOS plots of non-magnetic/ferromagnetic/antiferromagnetic cells change according to NBANDS or not!
from vise.
Related Issues (6)
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from vise.